REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.111 176.000 0.185 0.000 1.003 1 Q CA 0.000 55.931 55.803 0.213 0.000 1.022 1 Q CB 0.000 28.847 28.738 0.181 0.000 1.108 2 D N 0.815 121.286 120.400 0.119 0.000 2.194 2 D HA 0.016 4.650 4.640 -0.010 0.000 0.204 2 D C 0.232 176.557 176.300 0.041 0.000 0.964 2 D CA 1.715 55.745 54.000 0.050 0.000 0.846 2 D CB 0.447 41.256 40.800 0.015 0.000 0.962 2 D HN 0.589 nan 8.370 nan 0.000 0.490 3 S N -0.277 115.463 115.700 0.066 0.000 2.542 3 S HA 0.677 5.141 4.470 -0.010 0.000 0.293 3 S C -0.939 173.720 174.600 0.099 0.000 1.089 3 S CA -0.954 57.283 58.200 0.061 0.000 0.961 3 S CB 2.616 65.835 63.200 0.032 0.000 1.062 3 S HN 0.036 nan 8.310 nan 0.000 0.483 4 L N 1.554 122.844 121.223 0.111 0.000 2.513 4 L HA 0.838 5.172 4.340 -0.010 0.000 0.261 4 L C -1.210 175.721 176.870 0.103 0.000 0.945 4 L CA 0.207 55.140 54.840 0.156 0.000 0.848 4 L CB 2.111 44.326 42.059 0.261 0.000 1.334 4 L HN 1.183 nan 8.230 nan 0.000 0.407 5 S N 2.789 118.526 115.700 0.061 0.000 2.537 5 S HA 0.912 5.376 4.470 -0.010 0.000 0.270 5 S C -1.060 173.492 174.600 -0.080 0.000 1.142 5 S CA -0.633 57.506 58.200 -0.101 0.000 0.870 5 S CB 1.500 64.622 63.200 -0.130 0.000 1.112 5 S HN 1.022 nan 8.310 nan 0.000 0.466 6 F N -1.285 118.529 119.950 -0.227 0.000 2.645 6 F HA 0.986 5.506 4.527 -0.010 0.000 0.310 6 F C -0.337 175.235 175.800 -0.379 0.000 1.102 6 F CA -0.725 57.047 58.000 -0.380 0.000 0.952 6 F CB 1.219 39.810 39.000 -0.682 0.000 1.326 6 F HN 0.969 nan 8.300 nan 0.000 0.456 7 G N 0.906 109.604 108.800 -0.170 0.000 2.719 7 G HA2 0.606 4.561 3.960 -0.010 0.000 0.298 7 G HA3 0.606 4.561 3.960 -0.010 0.000 0.298 7 G C -2.418 172.326 174.900 -0.261 0.000 1.433 7 G CA -0.690 44.319 45.100 -0.152 0.000 1.034 7 G HN 0.525 nan 8.290 nan 0.000 0.517 8 F N 2.815 122.729 119.950 -0.061 0.000 2.359 8 F HA 0.358 4.879 4.527 -0.010 0.000 0.370 8 F C -1.652 174.008 175.800 -0.233 0.000 1.077 8 F CA -2.077 55.773 58.000 -0.251 0.000 1.136 8 F CB 2.738 41.353 39.000 -0.642 0.000 1.387 8 F HN 0.295 nan 8.300 nan 0.000 0.468 9 P HA -0.067 nan 4.420 nan 0.000 0.218 9 P C 0.334 177.641 177.300 0.012 0.000 1.149 9 P CA 1.339 64.451 63.100 0.020 0.000 0.817 9 P CB 0.255 31.961 31.700 0.010 0.000 0.785 10 T N -5.332 109.192 114.554 -0.050 0.000 2.754 10 T HA 0.537 4.881 4.350 -0.010 0.000 0.296 10 T C -1.267 173.346 174.700 -0.146 0.000 1.205 10 T CA -0.702 61.394 62.100 -0.007 0.000 1.009 10 T CB 0.835 69.754 68.868 0.085 0.000 1.368 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.479 121.554 119.950 0.209 0.000 2.564 11 F HA 0.482 5.002 4.527 -0.011 0.000 0.361 11 F C -2.581 173.326 175.800 0.177 0.000 1.161 11 F CA -2.093 56.037 58.000 0.217 0.000 1.198 11 F CB 1.218 40.301 39.000 0.138 0.000 1.424 11 F HN 0.296 nan 8.300 nan 0.000 0.517 12 P HA 0.023 nan 4.420 nan 0.000 0.270 12 P C 0.863 178.296 177.300 0.221 0.000 1.223 12 P CA 0.204 63.430 63.100 0.210 0.000 0.785 12 P CB 0.837 32.635 31.700 0.163 0.000 0.923 13 S N -0.089 115.702 115.700 0.151 0.000 2.423 13 S HA -0.142 4.322 4.470 -0.010 0.000 0.231 13 S C 0.721 175.394 174.600 0.121 0.000 1.014 13 S CA 0.932 59.203 58.200 0.118 0.000 0.965 13 S CB -0.978 62.260 63.200 0.064 0.000 0.785 13 S HN 0.578 nan 8.310 nan 0.000 0.495 14 D N 2.096 122.573 120.400 0.127 0.000 2.558 14 D HA 0.194 4.828 4.640 -0.010 0.000 0.221 14 D C -0.254 176.148 176.300 0.170 0.000 1.143 14 D CA -0.292 53.780 54.000 0.120 0.000 1.010 14 D CB -0.123 40.730 40.800 0.088 0.000 1.068 14 D HN 0.156 nan 8.370 nan 0.000 0.511 15 Q N 1.172 121.106 119.800 0.224 0.000 2.235 15 Q HA 0.264 4.598 4.340 -0.010 0.000 0.250 15 Q C 0.677 176.807 176.000 0.216 0.000 0.909 15 Q CA -0.394 55.584 55.803 0.292 0.000 0.910 15 Q CB 2.258 31.258 28.738 0.437 0.000 1.223 15 Q HN 0.285 nan 8.270 nan 0.000 0.432 16 K N 0.810 121.312 120.400 0.170 0.000 2.511 16 K HA 0.186 4.500 4.320 -0.010 0.000 0.206 16 K C 0.216 176.823 176.600 0.012 0.000 1.333 16 K CA 0.174 56.512 56.287 0.085 0.000 0.957 16 K CB 0.789 33.320 32.500 0.052 0.000 1.172 16 K HN 0.399 nan 8.250 nan 0.000 0.547 17 N N 0.928 119.631 118.700 0.004 0.000 2.238 17 N HA 0.178 4.912 4.740 -0.010 0.000 0.222 17 N C -0.276 175.066 175.510 -0.279 0.000 1.133 17 N CA 0.075 52.989 53.050 -0.227 0.000 0.854 17 N CB 1.142 39.397 38.487 -0.387 0.000 1.041 17 N HN 0.058 nan 8.380 nan 0.000 0.510 18 L N 1.127 122.273 121.223 -0.130 0.000 2.329 18 L HA 0.546 4.880 4.340 -0.010 0.000 0.279 18 L C -0.049 176.578 176.870 -0.406 0.000 1.014 18 L CA -0.666 53.993 54.840 -0.302 0.000 0.814 18 L CB 2.150 43.919 42.059 -0.483 0.000 1.257 18 L HN -0.180 nan 8.230 nan 0.000 0.424 19 I N 2.893 123.235 120.570 -0.379 0.000 2.304 19 I HA 0.249 4.413 4.170 -0.010 0.000 0.291 19 I C -0.725 175.200 176.117 -0.321 0.000 1.018 19 I CA -0.211 60.946 61.300 -0.238 0.000 1.260 19 I CB 0.719 38.632 38.000 -0.144 0.000 1.390 19 I HN 0.327 nan 8.210 nan 0.000 0.475 20 F N 5.204 125.136 119.950 -0.029 0.000 2.410 20 F HA 0.415 4.936 4.527 -0.011 0.000 0.349 20 F C 0.463 176.244 175.800 -0.033 0.000 1.117 20 F CA -0.327 57.653 58.000 -0.034 0.000 1.104 20 F CB 0.955 39.934 39.000 -0.036 0.000 1.122 20 F HN 0.390 nan 8.300 nan 0.000 0.483 21 Q N 1.720 121.591 119.800 0.118 0.000 2.377 21 Q HA 0.632 4.967 4.340 -0.010 0.000 0.271 21 Q C 0.458 176.482 176.000 0.039 0.000 1.077 21 Q CA -0.632 55.204 55.803 0.055 0.000 0.820 21 Q CB 2.502 31.248 28.738 0.014 0.000 1.347 21 Q HN 0.896 nan 8.270 nan 0.000 0.444 22 G N 2.108 110.916 108.800 0.013 0.000 2.547 22 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.271 22 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.271 22 G C -0.158 174.743 174.900 0.002 0.000 1.209 22 G CA 0.232 45.329 45.100 -0.006 0.000 0.959 22 G HN 0.766 nan 8.290 nan 0.000 0.563 23 D N 1.878 122.273 120.400 -0.009 0.000 2.328 23 D HA 0.404 5.038 4.640 -0.010 0.000 0.226 23 D C 1.398 177.696 176.300 -0.002 0.000 1.066 23 D CA 0.834 54.827 54.000 -0.013 0.000 0.861 23 D CB -0.133 40.654 40.800 -0.021 0.000 0.912 23 D HN 0.861 nan 8.370 nan 0.000 0.521 24 A N 1.555 124.398 122.820 0.037 0.000 2.511 24 A HA 0.295 4.609 4.320 -0.010 0.000 0.242 24 A C 0.480 178.097 177.584 0.055 0.000 1.069 24 A CA 0.180 52.268 52.037 0.085 0.000 0.763 24 A CB 0.179 19.280 19.000 0.168 0.000 1.001 24 A HN 0.257 nan 8.150 nan 0.000 0.498 25 Q N 1.360 121.155 119.800 -0.009 0.000 2.578 25 Q HA 0.543 4.878 4.340 -0.010 0.000 0.284 25 Q C -1.545 174.402 176.000 -0.088 0.000 0.960 25 Q CA -1.042 54.646 55.803 -0.192 0.000 0.809 25 Q CB 0.768 29.387 28.738 -0.197 0.000 1.462 25 Q HN 0.422 nan 8.270 nan 0.000 0.392 26 I N 1.694 122.190 120.570 -0.122 0.000 2.441 26 I HA 0.383 4.547 4.170 -0.010 0.000 0.287 26 I C -0.374 175.740 176.117 -0.005 0.000 1.049 26 I CA -0.002 61.296 61.300 -0.004 0.000 1.381 26 I CB 0.562 38.600 38.000 0.064 0.000 1.409 26 I HN 0.646 nan 8.210 nan 0.000 0.523 27 K N 5.681 126.098 120.400 0.028 0.000 2.588 27 K HA 0.266 4.580 4.320 -0.010 0.000 0.250 27 K C -0.639 175.996 176.600 0.057 0.000 0.972 27 K CA -0.745 55.560 56.287 0.030 0.000 0.821 27 K CB 1.613 34.122 32.500 0.014 0.000 1.249 27 K HN 0.491 nan 8.250 nan 0.000 0.442 28 N N 2.411 121.149 118.700 0.062 0.000 2.758 28 N HA -0.191 4.543 4.740 -0.010 0.000 0.248 28 N C -0.944 174.629 175.510 0.105 0.000 1.076 28 N CA 0.963 54.057 53.050 0.073 0.000 0.696 28 N CB -1.088 37.436 38.487 0.062 0.000 0.979 28 N HN 0.941 nan 8.380 nan 0.000 0.550 29 N N -2.498 116.282 118.700 0.133 0.000 2.714 29 N HA -0.201 4.533 4.740 -0.010 0.000 0.250 29 N C -0.298 175.371 175.510 0.266 0.000 1.117 29 N CA 1.480 54.645 53.050 0.192 0.000 0.719 29 N CB -0.930 37.649 38.487 0.154 0.000 1.081 29 N HN 0.832 nan 8.380 nan 0.000 0.557 30 A N -1.477 121.475 122.820 0.221 0.000 2.587 30 A HA 0.761 5.075 4.320 -0.010 0.000 0.293 30 A C -0.646 176.956 177.584 0.029 0.000 1.087 30 A CA -0.572 51.586 52.037 0.201 0.000 0.692 30 A CB 1.578 20.663 19.000 0.141 0.000 1.291 30 A HN 0.064 nan 8.150 nan 0.000 0.407 31 V N 2.606 122.407 119.914 -0.188 0.000 2.364 31 V HA 0.279 4.393 4.120 -0.010 0.000 0.272 31 V C -0.464 175.554 176.094 -0.127 0.000 1.036 31 V CA -0.451 61.691 62.300 -0.263 0.000 0.880 31 V CB 1.127 32.584 31.823 -0.611 0.000 0.991 31 V HN 0.768 nan 8.190 nan 0.000 0.460 32 Q N 4.906 124.678 119.800 -0.047 0.000 2.406 32 Q HA 0.357 4.691 4.340 -0.010 0.000 0.242 32 Q C 0.879 176.875 176.000 -0.007 0.000 1.036 32 Q CA -0.099 55.701 55.803 -0.005 0.000 0.904 32 Q CB 1.479 30.225 28.738 0.012 0.000 1.244 32 Q HN 0.699 nan 8.270 nan 0.000 0.478 33 L N 0.864 122.079 121.223 -0.013 0.000 2.093 33 L HA -0.092 4.242 4.340 -0.010 0.000 0.208 33 L C 1.117 177.977 176.870 -0.016 0.000 1.085 33 L CA 1.089 55.910 54.840 -0.032 0.000 0.755 33 L CB -0.215 41.799 42.059 -0.076 0.000 0.904 33 L HN 0.465 nan 8.230 nan 0.000 0.435 34 T N -2.577 111.999 114.554 0.037 0.000 2.888 34 T HA 0.285 4.630 4.350 -0.010 0.000 0.284 34 T C -0.253 174.476 174.700 0.048 0.000 1.017 34 T CA -0.919 61.208 62.100 0.045 0.000 1.022 34 T CB 2.400 71.345 68.868 0.129 0.000 1.013 34 T HN -0.040 nan 8.240 nan 0.000 0.465 35 K N 1.337 121.748 120.400 0.018 0.000 2.469 35 K HA 0.275 4.589 4.320 -0.010 0.000 0.274 35 K C -0.171 176.433 176.600 0.008 0.000 0.983 35 K CA 0.026 56.313 56.287 0.001 0.000 0.974 35 K CB 0.088 32.575 32.500 -0.021 0.000 0.913 35 K HN 0.954 nan 8.250 nan 0.000 0.493 36 T N 0.539 115.091 114.554 -0.003 0.000 2.933 36 T HA 0.235 4.579 4.350 -0.010 0.000 0.305 36 T C -0.605 174.086 174.700 -0.016 0.000 1.092 36 T CA -1.112 60.988 62.100 -0.001 0.000 1.008 36 T CB 1.319 70.198 68.868 0.018 0.000 1.102 36 T HN 0.677 nan 8.240 nan 0.000 0.469 37 D N 1.781 122.167 120.400 -0.024 0.000 2.314 37 D HA 0.205 4.839 4.640 -0.010 0.000 0.252 37 D C 1.323 177.615 176.300 -0.014 0.000 1.295 37 D CA -0.362 53.623 54.000 -0.027 0.000 0.995 37 D CB -0.114 40.667 40.800 -0.033 0.000 1.125 37 D HN 0.357 nan 8.370 nan 0.000 0.537 38 S N -0.943 114.748 115.700 -0.014 0.000 2.402 38 S HA -0.117 4.347 4.470 -0.010 0.000 0.229 38 S C 1.440 176.039 174.600 -0.002 0.000 1.021 38 S CA 0.566 58.761 58.200 -0.008 0.000 0.974 38 S CB -0.501 62.694 63.200 -0.009 0.000 0.800 38 S HN 0.421 nan 8.310 nan 0.000 0.484 39 N N 0.869 119.569 118.700 -0.000 0.000 2.512 39 N HA 0.002 4.737 4.740 -0.010 0.000 0.183 39 N C 1.345 176.862 175.510 0.012 0.000 1.073 39 N CA 0.965 54.019 53.050 0.006 0.000 0.911 39 N CB -0.064 38.427 38.487 0.007 0.000 0.964 39 N HN 0.555 nan 8.380 nan 0.000 0.447 40 G N 0.558 109.365 108.800 0.011 0.000 2.141 40 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.231 40 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.231 40 G C -0.202 174.715 174.900 0.028 0.000 0.984 40 G CA -0.429 44.683 45.100 0.019 0.000 0.660 40 G HN 0.262 nan 8.290 nan 0.000 0.525 41 N N 1.746 120.461 118.700 0.026 0.000 2.509 41 N HA 0.457 5.191 4.740 -0.010 0.000 0.287 41 N C -2.345 173.189 175.510 0.040 0.000 1.121 41 N CA -1.158 51.918 53.050 0.044 0.000 0.977 41 N CB 1.837 40.350 38.487 0.044 0.000 1.167 41 N HN 0.188 nan 8.380 nan 0.000 0.476 42 P HA 0.045 nan 4.420 nan 0.000 0.272 42 P C -0.361 176.897 177.300 -0.071 0.000 1.223 42 P CA -0.194 62.969 63.100 0.106 0.000 0.784 42 P CB 0.924 32.777 31.700 0.256 0.000 0.923 43 V N -1.751 118.066 119.914 -0.161 0.000 3.074 43 V HA 0.885 4.999 4.120 -0.010 0.000 0.314 43 V C -0.165 175.720 176.094 -0.348 0.000 1.117 43 V CA -1.340 60.717 62.300 -0.406 0.000 1.014 43 V CB 1.204 32.897 31.823 -0.217 0.000 1.057 43 V HN 0.728 nan 8.190 nan 0.000 0.438 44 A N 0.722 123.293 122.820 -0.415 0.000 2.259 44 A HA 0.692 5.006 4.320 -0.010 0.000 0.278 44 A C 0.774 178.320 177.584 -0.064 0.000 1.107 44 A CA 0.257 52.214 52.037 -0.134 0.000 0.828 44 A CB 0.400 19.349 19.000 -0.085 0.000 1.111 44 A HN 2.483 nan 8.150 nan 0.000 0.498 45 S N -1.067 114.623 115.700 -0.016 0.000 3.341 45 S HA -0.103 4.361 4.470 -0.010 0.000 0.414 45 S C -0.094 174.491 174.600 -0.025 0.000 0.869 45 S CA 1.067 59.256 58.200 -0.019 0.000 1.349 45 S CB -1.323 61.861 63.200 -0.026 0.000 0.938 45 S HN 2.252 nan 8.310 nan 0.000 0.615 46 T N 2.853 117.398 114.554 -0.016 0.000 2.982 46 T HA 0.648 4.993 4.350 -0.010 0.000 0.321 46 T C -1.069 173.610 174.700 -0.036 0.000 1.229 46 T CA -0.099 61.988 62.100 -0.023 0.000 1.044 46 T CB 1.678 70.538 68.868 -0.014 0.000 1.184 46 T HN 0.690 nan 8.240 nan 0.000 0.477 47 V N 2.501 122.387 119.914 -0.047 0.000 2.841 47 V HA 0.959 5.073 4.120 -0.010 0.000 0.310 47 V C 0.387 176.442 176.094 -0.065 0.000 1.090 47 V CA -0.481 61.776 62.300 -0.072 0.000 0.930 47 V CB 1.985 33.764 31.823 -0.073 0.000 1.014 47 V HN 1.262 nan 8.190 nan 0.000 0.425 48 G N 3.195 111.946 108.800 -0.082 0.000 2.733 48 G HA2 0.793 4.747 3.960 -0.010 0.000 0.297 48 G HA3 0.793 4.747 3.960 -0.010 0.000 0.297 48 G C -1.532 173.334 174.900 -0.057 0.000 1.422 48 G CA -0.805 44.266 45.100 -0.049 0.000 0.942 48 G HN 0.607 nan 8.290 nan 0.000 0.510 49 R N 0.165 120.654 120.500 -0.018 0.000 2.739 49 R HA 0.686 5.020 4.340 -0.010 0.000 0.271 49 R C -0.812 175.487 176.300 -0.000 0.000 1.010 49 R CA -0.941 55.162 56.100 0.004 0.000 0.897 49 R CB 2.519 32.826 30.300 0.013 0.000 1.236 49 R HN 0.719 nan 8.270 nan 0.000 0.466 50 I N -1.249 119.306 120.570 -0.024 0.000 2.828 50 I HA 0.687 4.851 4.170 -0.010 0.000 0.302 50 I C -1.243 174.807 176.117 -0.111 0.000 1.101 50 I CA -1.232 59.968 61.300 -0.166 0.000 1.031 50 I CB 2.242 40.061 38.000 -0.302 0.000 1.231 50 I HN 0.372 nan 8.210 nan 0.000 0.427 51 L N 3.615 124.754 121.223 -0.139 0.000 2.445 51 L HA 0.467 4.801 4.340 -0.010 0.000 0.262 51 L C -1.093 175.783 176.870 0.011 0.000 0.974 51 L CA -0.566 54.225 54.840 -0.082 0.000 0.822 51 L CB 2.656 44.639 42.059 -0.126 0.000 1.339 51 L HN 0.555 nan 8.230 nan 0.000 0.409 52 F N 1.178 121.123 119.950 -0.009 0.000 2.443 52 F HA 0.114 4.635 4.527 -0.010 0.000 0.353 52 F C 1.544 177.260 175.800 -0.141 0.000 1.101 52 F CA 0.307 58.234 58.000 -0.122 0.000 1.226 52 F CB 1.535 40.334 39.000 -0.334 0.000 1.140 52 F HN 0.660 nan 8.300 nan 0.000 0.557 53 S N 4.307 119.566 115.700 -0.735 0.000 2.370 53 S HA -0.057 4.408 4.470 -0.010 0.000 0.226 53 S C 1.080 175.462 174.600 -0.362 0.000 1.033 53 S CA 0.473 58.379 58.200 -0.491 0.000 1.011 53 S CB -0.862 62.052 63.200 -0.476 0.000 0.852 53 S HN 0.836 nan 8.310 nan 0.000 0.457 54 A N 2.150 124.691 122.820 -0.464 0.000 2.488 54 A HA 0.352 4.666 4.320 -0.010 0.000 0.249 54 A C 0.261 177.920 177.584 0.125 0.000 1.083 54 A CA -0.439 51.562 52.037 -0.059 0.000 0.768 54 A CB -0.008 19.084 19.000 0.152 0.000 1.017 54 A HN 0.610 nan 8.150 nan 0.000 0.496 55 Q N 0.896 120.766 119.800 0.117 0.000 2.327 55 Q HA 0.398 4.732 4.340 -0.010 0.000 0.254 55 Q C -0.655 175.573 176.000 0.380 0.000 0.952 55 Q CA -0.297 55.633 55.803 0.212 0.000 0.884 55 Q CB 1.348 30.192 28.738 0.176 0.000 1.224 55 Q HN 0.536 nan 8.270 nan 0.000 0.422 56 V N 2.004 122.099 119.914 0.301 0.000 2.394 56 V HA 0.085 4.199 4.120 -0.010 0.000 0.282 56 V C -0.197 175.974 176.094 0.128 0.000 1.031 56 V CA -0.510 61.939 62.300 0.248 0.000 0.881 56 V CB 1.056 32.976 31.823 0.163 0.000 0.982 56 V HN 0.746 nan 8.190 nan 0.000 0.451 57 H N 4.049 122.957 119.070 -0.270 0.000 3.109 57 H HA 0.149 4.700 4.556 -0.008 0.000 0.266 57 H C 0.818 175.935 175.328 -0.352 0.000 1.334 57 H CA -0.666 54.874 56.048 -0.846 0.000 1.456 57 H CB 0.912 29.991 29.762 -1.139 0.000 1.587 57 H HN 0.635 nan 8.280 nan 0.000 0.500 58 L N 7.062 128.234 121.223 -0.086 0.000 2.072 58 L HA 0.004 4.338 4.340 -0.010 0.000 0.205 58 L C -0.012 176.959 176.870 0.168 0.000 1.079 58 L CA 0.998 55.902 54.840 0.106 0.000 0.752 58 L CB 0.038 42.231 42.059 0.224 0.000 0.906 58 L HN 0.620 nan 8.230 nan 0.000 0.436 59 W N -1.410 119.757 121.300 -0.222 0.000 3.066 59 W HA 0.497 5.153 4.660 -0.006 0.000 0.330 59 W C -1.161 175.151 176.519 -0.346 0.000 1.253 59 W CA -1.001 56.197 57.345 -0.246 0.000 1.187 59 W CB 0.633 30.040 29.460 -0.088 0.000 1.434 59 W HN -0.082 nan 8.180 nan 0.000 0.572 60 E N 2.428 122.543 120.200 -0.142 0.000 2.220 60 E HA 0.124 4.469 4.350 -0.010 0.000 0.256 60 E C 0.868 177.511 176.600 0.072 0.000 0.881 60 E CA -0.462 55.821 56.400 -0.195 0.000 0.766 60 E CB 1.948 31.475 29.700 -0.288 0.000 1.187 60 E HN 0.348 nan 8.360 nan 0.000 0.419 61 K N 2.202 122.631 120.400 0.049 0.000 2.001 61 K HA -0.172 4.142 4.320 -0.010 0.000 0.214 61 K C 1.711 178.403 176.600 0.152 0.000 1.050 61 K CA 2.423 58.837 56.287 0.211 0.000 0.934 61 K CB -0.537 32.043 32.500 0.134 0.000 0.718 61 K HN 0.602 nan 8.250 nan 0.000 0.443 62 S N 0.610 116.370 115.700 0.099 0.000 2.359 62 S HA -0.196 4.268 4.470 -0.010 0.000 0.222 62 S C 2.176 176.841 174.600 0.108 0.000 1.038 62 S CA 2.453 60.710 58.200 0.096 0.000 1.051 62 S CB -1.008 62.242 63.200 0.083 0.000 0.944 62 S HN 0.463 nan 8.310 nan 0.000 0.433 63 S N 0.683 116.443 115.700 0.101 0.000 2.515 63 S HA 0.145 4.609 4.470 -0.010 0.000 0.231 63 S C 1.047 175.747 174.600 0.168 0.000 0.987 63 S CA 0.886 59.171 58.200 0.141 0.000 0.936 63 S CB -0.650 62.597 63.200 0.078 0.000 0.766 63 S HN 1.239 nan 8.310 nan 0.000 0.528 64 S N 0.459 116.239 115.700 0.134 0.000 3.698 64 S HA -0.175 4.289 4.470 -0.010 0.000 0.338 64 S C 0.019 174.679 174.600 0.100 0.000 1.089 64 S CA 0.304 58.590 58.200 0.143 0.000 0.991 64 S CB -1.574 61.716 63.200 0.150 0.000 0.909 64 S HN 0.803 nan 8.310 nan 0.000 0.485 65 R N 0.012 120.514 120.500 0.005 0.000 2.668 65 R HA 0.756 5.090 4.340 -0.010 0.000 0.279 65 R C -0.526 175.767 176.300 -0.012 0.000 0.976 65 R CA -0.707 55.324 56.100 -0.116 0.000 0.978 65 R CB 1.811 31.888 30.300 -0.373 0.000 1.133 65 R HN 0.164 nan 8.270 nan 0.000 0.484 66 V N 1.272 121.187 119.914 0.003 0.000 2.789 66 V HA 0.499 4.613 4.120 -0.010 0.000 0.311 66 V C -0.267 175.880 176.094 0.089 0.000 1.073 66 V CA -1.060 61.304 62.300 0.106 0.000 0.921 66 V CB 1.915 33.825 31.823 0.145 0.000 1.009 66 V HN 0.946 nan 8.190 nan 0.000 0.426 67 A N 3.049 125.964 122.820 0.160 0.000 2.354 67 A HA 0.503 4.817 4.320 -0.010 0.000 0.269 67 A C 0.124 177.866 177.584 0.263 0.000 1.109 67 A CA -0.251 51.888 52.037 0.169 0.000 0.800 67 A CB 0.212 19.331 19.000 0.199 0.000 1.045 67 A HN 0.823 nan 8.150 nan 0.000 0.489 68 N N 1.617 120.391 118.700 0.124 0.000 2.425 68 N HA 0.547 5.281 4.740 -0.010 0.000 0.268 68 N C -1.320 174.234 175.510 0.075 0.000 0.991 68 N CA -0.199 52.866 53.050 0.025 0.000 0.931 68 N CB 0.706 39.151 38.487 -0.070 0.000 1.130 68 N HN 0.494 nan 8.380 nan 0.000 0.493 69 F N 0.955 120.941 119.950 0.060 0.000 2.603 69 F HA 0.557 5.079 4.527 -0.009 0.000 0.317 69 F C -0.801 174.913 175.800 -0.145 0.000 1.066 69 F CA -1.042 56.878 58.000 -0.133 0.000 0.941 69 F CB 1.333 40.260 39.000 -0.121 0.000 1.291 69 F HN 0.387 nan 8.300 nan 0.000 0.472 70 Q N 1.737 121.518 119.800 -0.031 0.000 2.289 70 Q HA 0.547 4.881 4.340 -0.010 0.000 0.270 70 Q C -1.959 173.999 176.000 -0.069 0.000 1.038 70 Q CA -0.608 55.180 55.803 -0.024 0.000 0.812 70 Q CB 2.209 30.887 28.738 -0.101 0.000 1.300 70 Q HN 0.967 nan 8.270 nan 0.000 0.427 71 S N 3.283 119.057 115.700 0.124 0.000 2.605 71 S HA 0.375 4.839 4.470 -0.010 0.000 0.308 71 S C -1.479 173.260 174.600 0.231 0.000 1.113 71 S CA -0.436 57.907 58.200 0.238 0.000 1.049 71 S CB 1.502 64.780 63.200 0.131 0.000 1.001 71 S HN 0.683 nan 8.310 nan 0.000 0.480 72 Q N 4.137 124.125 119.800 0.314 0.000 2.337 72 Q HA 0.752 5.086 4.340 -0.010 0.000 0.266 72 Q C -1.359 174.920 176.000 0.465 0.000 1.023 72 Q CA -0.783 55.132 55.803 0.187 0.000 0.829 72 Q CB 1.051 29.840 28.738 0.085 0.000 1.306 72 Q HN 0.706 nan 8.270 nan 0.000 0.449 73 F N -0.302 119.810 119.950 0.271 0.000 2.773 73 F HA 0.748 5.269 4.527 -0.010 0.000 0.314 73 F C -1.502 174.400 175.800 0.170 0.000 1.160 73 F CA -0.935 57.241 58.000 0.293 0.000 0.920 73 F CB 1.098 40.305 39.000 0.344 0.000 1.323 73 F HN 0.418 nan 8.300 nan 0.000 0.457 74 S N 1.079 117.011 115.700 0.387 0.000 2.541 74 S HA 0.907 5.371 4.470 -0.010 0.000 0.280 74 S C -1.344 173.429 174.600 0.289 0.000 1.112 74 S CA -0.609 57.703 58.200 0.186 0.000 0.925 74 S CB 1.962 65.213 63.200 0.084 0.000 1.067 74 S HN 1.466 nan 8.310 nan 0.000 0.479 75 F N -0.596 119.398 119.950 0.073 0.000 2.662 75 F HA 0.923 5.444 4.527 -0.010 0.000 0.312 75 F C -0.776 175.066 175.800 0.070 0.000 1.113 75 F CA -0.773 57.253 58.000 0.043 0.000 0.951 75 F CB 1.319 40.314 39.000 -0.008 0.000 1.344 75 F HN 0.823 nan 8.300 nan 0.000 0.462 76 S N 1.349 117.193 115.700 0.240 0.000 2.549 76 S HA 0.851 5.315 4.470 -0.010 0.000 0.280 76 S C -1.620 173.127 174.600 0.246 0.000 1.109 76 S CA -0.854 57.437 58.200 0.152 0.000 0.905 76 S CB 1.779 65.035 63.200 0.094 0.000 1.081 76 S HN 0.867 nan 8.310 nan 0.000 0.477 77 L N 1.315 122.660 121.223 0.203 0.000 2.362 77 L HA 0.886 5.220 4.340 -0.010 0.000 0.275 77 L C -0.019 176.883 176.870 0.055 0.000 0.998 77 L CA -0.741 54.170 54.840 0.119 0.000 0.820 77 L CB 1.784 43.946 42.059 0.172 0.000 1.270 77 L HN 0.984 nan 8.230 nan 0.000 0.415 78 K N 1.155 121.564 120.400 0.015 0.000 2.468 78 K HA 0.793 5.107 4.320 -0.010 0.000 0.252 78 K C -1.049 175.555 176.600 0.008 0.000 0.932 78 K CA -0.623 55.674 56.287 0.017 0.000 0.794 78 K CB 2.219 34.737 32.500 0.031 0.000 1.241 78 K HN 0.530 nan 8.250 nan 0.000 0.428 79 S N 2.823 118.524 115.700 0.001 0.000 2.546 79 S HA 0.628 5.092 4.470 -0.010 0.000 0.272 79 S C -1.977 172.618 174.600 -0.008 0.000 1.140 79 S CA -0.884 57.312 58.200 -0.007 0.000 0.920 79 S CB 2.027 65.184 63.200 -0.072 0.000 1.083 79 S HN 0.512 nan 8.310 nan 0.000 0.476 80 P HA -0.063 nan 4.420 nan 0.000 0.218 80 P C 1.043 178.338 177.300 -0.009 0.000 1.148 80 P CA 0.832 63.946 63.100 0.023 0.000 0.822 80 P CB 0.174 31.915 31.700 0.069 0.000 0.784 81 L N -1.125 120.065 121.223 -0.055 0.000 2.539 81 L HA 0.157 4.491 4.340 -0.010 0.000 0.160 81 L C 2.148 178.984 176.870 -0.058 0.000 1.447 81 L CA 0.858 55.656 54.840 -0.071 0.000 3.093 81 L CB -0.979 40.993 42.059 -0.146 0.000 2.998 81 L HN -0.028 nan 8.230 nan 0.000 1.023 82 S N -2.584 113.076 115.700 -0.067 0.000 2.290 82 S HA 0.125 4.589 4.470 -0.010 0.000 0.266 82 S C 0.374 174.960 174.600 -0.023 0.000 0.995 82 S CA -0.398 57.779 58.200 -0.038 0.000 1.482 82 S CB -0.077 63.110 63.200 -0.023 0.000 1.176 82 S HN 0.508 nan 8.310 nan 0.000 0.599 83 N N 2.473 121.152 118.700 -0.036 0.000 2.802 83 N HA 0.274 5.008 4.740 -0.010 0.000 0.288 83 N C 0.447 175.961 175.510 0.005 0.000 1.268 83 N CA -0.092 52.972 53.050 0.024 0.000 1.035 83 N CB 0.613 39.131 38.487 0.051 0.000 1.353 83 N HN 0.400 nan 8.380 nan 0.000 0.522 84 G N 0.587 109.377 108.800 -0.017 0.000 2.321 84 G HA2 0.352 4.306 3.960 -0.010 0.000 0.237 84 G HA3 0.352 4.306 3.960 -0.010 0.000 0.237 84 G C -0.267 174.675 174.900 0.070 0.000 1.282 84 G CA -0.169 44.913 45.100 -0.030 0.000 0.886 84 G HN 0.329 nan 8.290 nan 0.000 0.528 85 A N 1.752 124.590 122.820 0.030 0.000 2.594 85 A HA 0.697 5.011 4.320 -0.010 0.000 0.291 85 A C 0.280 177.995 177.584 0.218 0.000 1.105 85 A CA -0.580 51.515 52.037 0.097 0.000 0.694 85 A CB 1.451 20.315 19.000 -0.227 0.000 1.291 85 A HN 0.527 nan 8.150 nan 0.000 0.410 86 D N -0.308 120.267 120.400 0.291 0.000 2.423 86 D HA 0.391 5.025 4.640 -0.010 0.000 0.208 86 D C 0.702 177.205 176.300 0.339 0.000 1.068 86 D CA 1.525 55.676 54.000 0.253 0.000 0.860 86 D CB 1.183 42.079 40.800 0.160 0.000 0.992 86 D HN 1.188 nan 8.370 nan 0.000 0.504 87 G N 1.014 110.089 108.800 0.459 0.000 2.347 87 G HA2 0.115 4.069 3.960 -0.010 0.000 0.321 87 G HA3 0.115 4.069 3.960 -0.010 0.000 0.321 87 G C -1.838 173.179 174.900 0.196 0.000 1.412 87 G CA -0.796 44.538 45.100 0.390 0.000 0.990 87 G HN 0.092 nan 8.290 nan 0.000 0.637 88 I N 0.123 120.797 120.570 0.172 0.000 2.740 88 I HA 0.862 5.027 4.170 -0.010 0.000 0.303 88 I C -0.085 176.070 176.117 0.062 0.000 1.044 88 I CA -0.973 60.317 61.300 -0.016 0.000 1.064 88 I CB 1.929 39.789 38.000 -0.233 0.000 1.249 88 I HN 1.529 nan 8.210 nan 0.000 0.433 89 A N 5.715 128.568 122.820 0.056 0.000 2.486 89 A HA 0.570 4.884 4.320 -0.010 0.000 0.300 89 A C -1.623 176.034 177.584 0.121 0.000 1.048 89 A CA -0.428 51.689 52.037 0.133 0.000 0.696 89 A CB 1.159 20.179 19.000 0.032 0.000 1.278 89 A HN 0.630 nan 8.150 nan 0.000 0.405 90 F N 3.611 123.532 119.950 -0.047 0.000 2.404 90 F HA 0.730 5.250 4.527 -0.011 0.000 0.345 90 F C -0.780 174.946 175.800 -0.123 0.000 1.110 90 F CA -1.263 56.447 58.000 -0.483 0.000 1.130 90 F CB 0.526 39.286 39.000 -0.399 0.000 1.129 90 F HN 0.567 nan 8.300 nan 0.000 0.500 91 F N 5.302 124.504 119.950 -1.247 0.000 2.629 91 F HA 0.817 5.339 4.527 -0.008 0.000 0.316 91 F C -1.953 173.288 175.800 -0.932 0.000 1.081 91 F CA -2.152 55.318 58.000 -0.884 0.000 0.954 91 F CB 1.032 39.730 39.000 -0.504 0.000 1.337 91 F HN 0.270 nan 8.300 nan 0.000 0.474 92 I N 2.164 122.386 120.570 -0.580 0.000 2.466 92 I HA 0.819 4.983 4.170 -0.010 0.000 0.289 92 I C -0.500 175.486 176.117 -0.219 0.000 1.026 92 I CA -0.831 60.169 61.300 -0.501 0.000 1.078 92 I CB 1.578 39.369 38.000 -0.348 0.000 1.249 92 I HN 1.067 nan 8.210 nan 0.000 0.429 93 A N 6.642 129.342 122.820 -0.201 0.000 2.588 93 A HA 0.861 5.175 4.320 -0.010 0.000 0.290 93 A C -3.000 174.556 177.584 -0.048 0.000 1.136 93 A CA -1.591 50.411 52.037 -0.057 0.000 0.681 93 A CB 1.404 20.437 19.000 0.055 0.000 1.282 93 A HN 0.377 nan 8.150 nan 0.000 0.421 94 P HA 0.156 nan 4.420 nan 0.000 0.266 94 P C -1.979 175.312 177.300 -0.016 0.000 1.193 94 P CA -0.501 62.602 63.100 0.004 0.000 0.770 94 P CB 0.243 31.948 31.700 0.008 0.000 0.836 95 P HA -0.206 nan 4.420 nan 0.000 0.216 95 P C 0.595 177.869 177.300 -0.042 0.000 1.150 95 P CA 1.610 64.692 63.100 -0.031 0.000 0.843 95 P CB -0.232 31.450 31.700 -0.030 0.000 0.787 96 D N -2.531 117.848 120.400 -0.035 0.000 2.319 96 D HA -0.012 4.622 4.640 -0.010 0.000 0.230 96 D C 0.281 176.563 176.300 -0.029 0.000 1.094 96 D CA 0.093 54.071 54.000 -0.036 0.000 0.856 96 D CB -1.357 39.422 40.800 -0.036 0.000 0.915 96 D HN -0.013 nan 8.370 nan 0.000 0.517 97 T N 0.603 115.144 114.554 -0.021 0.000 2.934 97 T HA 0.293 4.637 4.350 -0.010 0.000 0.306 97 T C 0.127 174.818 174.700 -0.015 0.000 1.042 97 T CA 0.346 62.438 62.100 -0.013 0.000 1.145 97 T CB 0.278 69.166 68.868 0.034 0.000 0.982 97 T HN 0.435 nan 8.240 nan 0.000 0.544 98 T N 2.363 116.894 114.554 -0.039 0.000 2.883 98 T HA 0.561 4.905 4.350 -0.010 0.000 0.296 98 T C 0.058 174.711 174.700 -0.079 0.000 1.117 98 T CA -1.018 61.055 62.100 -0.045 0.000 1.006 98 T CB 0.728 69.572 68.868 -0.040 0.000 1.191 98 T HN 0.564 nan 8.240 nan 0.000 0.508 99 I N 2.691 123.213 120.570 -0.080 0.000 2.664 99 I HA 0.155 4.319 4.170 -0.010 0.000 0.284 99 I C -1.978 174.083 176.117 -0.092 0.000 1.154 99 I CA -1.333 59.903 61.300 -0.106 0.000 1.402 99 I CB -0.032 37.917 38.000 -0.085 0.000 1.395 99 I HN 0.474 nan 8.210 nan 0.000 0.545 100 P HA 0.010 nan 4.420 nan 0.000 0.269 100 P C -0.271 176.996 177.300 -0.056 0.000 1.209 100 P CA -0.223 62.828 63.100 -0.082 0.000 0.776 100 P CB 0.630 32.271 31.700 -0.097 0.000 0.876 101 S N 2.119 117.796 115.700 -0.038 0.000 2.525 101 S HA 0.350 4.814 4.470 -0.010 0.000 0.285 101 S C 1.219 175.809 174.600 -0.017 0.000 1.283 101 S CA 0.718 58.902 58.200 -0.026 0.000 1.072 101 S CB -1.241 61.948 63.200 -0.019 0.000 0.867 101 S HN 0.889 nan 8.310 nan 0.000 0.492 102 G N 3.410 112.202 108.800 -0.014 0.000 2.246 102 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.273 102 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.273 102 G C 0.436 175.338 174.900 0.004 0.000 1.055 102 G CA 0.505 45.604 45.100 -0.001 0.000 0.851 102 G HN 1.500 nan 8.290 nan 0.000 0.500 103 S N -0.918 114.774 115.700 -0.013 0.000 2.582 103 S HA 0.571 5.035 4.470 -0.010 0.000 0.234 103 S C 1.360 175.954 174.600 -0.009 0.000 0.961 103 S CA 0.568 58.761 58.200 -0.012 0.000 0.953 103 S CB 0.810 63.977 63.200 -0.055 0.000 0.800 103 S HN 1.443 nan 8.310 nan 0.000 0.471 104 G N 0.589 109.389 108.800 -0.001 0.000 2.611 104 G HA2 0.502 4.456 3.960 -0.010 0.000 0.273 104 G HA3 0.502 4.456 3.960 -0.010 0.000 0.273 104 G C 0.913 175.833 174.900 0.033 0.000 1.305 104 G CA -0.100 44.999 45.100 -0.000 0.000 1.010 104 G HN 1.076 nan 8.290 nan 0.000 0.509 105 G N -0.302 108.513 108.800 0.025 0.000 2.634 105 G HA2 -0.056 3.898 3.960 -0.010 0.000 0.309 105 G HA3 -0.056 3.898 3.960 -0.010 0.000 0.309 105 G C 1.626 176.594 174.900 0.114 0.000 1.265 105 G CA 1.157 46.286 45.100 0.048 0.000 0.998 105 G HN 1.847 nan 8.290 nan 0.000 0.551 106 G N -0.252 108.667 108.800 0.200 0.000 2.501 106 G HA2 0.104 4.058 3.960 -0.010 0.000 0.220 106 G HA3 0.104 4.058 3.960 -0.010 0.000 0.220 106 G C 1.644 176.755 174.900 0.351 0.000 1.114 106 G CA 1.255 46.572 45.100 0.361 0.000 0.757 106 G HN 0.729 nan 8.290 nan 0.000 0.559 107 L N -0.145 121.197 121.223 0.198 0.000 2.591 107 L HA 0.295 4.629 4.340 -0.010 0.000 0.228 107 L C 1.070 177.991 176.870 0.085 0.000 1.133 107 L CA -0.179 54.714 54.840 0.090 0.000 0.880 107 L CB -0.160 41.934 42.059 0.059 0.000 1.033 107 L HN 0.138 nan 8.230 nan 0.000 0.450 108 L N 0.315 121.574 121.223 0.060 0.000 4.137 108 L HA -0.322 4.012 4.340 -0.010 0.000 0.421 108 L C 1.220 178.016 176.870 -0.122 0.000 1.162 108 L CA 0.446 55.275 54.840 -0.019 0.000 0.978 108 L CB -2.479 39.584 42.059 0.007 0.000 1.957 108 L HN 0.573 nan 8.230 nan 0.000 0.978 109 G N -0.965 107.768 108.800 -0.112 0.000 2.153 109 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.252 109 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.252 109 G C 0.603 175.314 174.900 -0.315 0.000 0.994 109 G CA 0.553 45.542 45.100 -0.185 0.000 0.698 109 G HN 0.442 nan 8.290 nan 0.000 0.521 110 L N -2.267 118.765 121.223 -0.319 0.000 2.609 110 L HA 0.489 4.823 4.340 -0.010 0.000 0.230 110 L C 0.624 177.041 176.870 -0.756 0.000 1.064 110 L CA 0.174 54.636 54.840 -0.631 0.000 0.873 110 L CB 0.212 41.828 42.059 -0.739 0.000 1.139 110 L HN 0.144 nan 8.230 nan 0.000 0.490 111 F N -0.339 119.485 119.950 -0.209 0.000 2.593 111 F HA 0.677 5.199 4.527 -0.009 0.000 0.320 111 F C 0.329 176.046 175.800 -0.139 0.000 1.060 111 F CA -1.220 56.673 58.000 -0.178 0.000 0.940 111 F CB 1.142 40.012 39.000 -0.217 0.000 1.268 111 F HN -0.307 nan 8.300 nan 0.000 0.475 112 A N 1.992 124.863 122.820 0.085 0.000 2.327 112 A HA 0.571 4.885 4.320 -0.010 0.000 0.283 112 A C -2.027 175.573 177.584 0.027 0.000 1.127 112 A CA -1.468 50.586 52.037 0.029 0.000 0.810 112 A CB 0.499 19.505 19.000 0.009 0.000 1.066 112 A HN 0.594 nan 8.150 nan 0.000 0.492 113 P HA -0.164 nan 4.420 nan 0.000 0.215 113 P C 1.587 178.894 177.300 0.012 0.000 1.157 113 P CA 2.143 65.256 63.100 0.021 0.000 0.874 113 P CB 0.186 31.908 31.700 0.035 0.000 0.790 114 G N -1.705 107.103 108.800 0.012 0.000 2.534 114 G HA2 -0.138 3.816 3.960 -0.010 0.000 0.217 114 G HA3 -0.138 3.816 3.960 -0.010 0.000 0.217 114 G C 1.029 175.930 174.900 0.001 0.000 1.128 114 G CA 1.444 46.549 45.100 0.009 0.000 0.784 114 G HN 0.407 nan 8.290 nan 0.000 0.542 115 T N -3.746 110.808 114.554 0.000 0.000 3.058 115 T HA 0.541 4.885 4.350 -0.010 0.000 0.278 115 T C 2.158 176.845 174.700 -0.021 0.000 0.974 115 T CA 0.923 63.023 62.100 0.001 0.000 0.893 115 T CB 0.594 69.475 68.868 0.023 0.000 1.138 115 T HN 0.200 nan 8.240 nan 0.000 0.529 116 A N 2.188 124.963 122.820 -0.076 0.000 2.054 116 A HA -0.184 4.130 4.320 -0.010 0.000 0.223 116 A C 2.088 179.404 177.584 -0.447 0.000 1.169 116 A CA 1.603 53.471 52.037 -0.280 0.000 0.655 116 A CB -0.565 18.190 19.000 -0.409 0.000 0.812 116 A HN 0.661 nan 8.150 nan 0.000 0.462 117 Q N -1.316 118.331 119.800 -0.255 0.000 2.159 117 Q HA 0.114 4.448 4.340 -0.010 0.000 0.217 117 Q C -0.251 175.681 176.000 -0.112 0.000 0.818 117 Q CA -0.372 55.297 55.803 -0.222 0.000 1.008 117 Q CB 0.316 28.963 28.738 -0.152 0.000 1.148 117 Q HN 0.504 nan 8.270 nan 0.000 0.491 118 N N 1.615 120.273 118.700 -0.069 0.000 2.469 118 N HA 0.005 4.739 4.740 -0.010 0.000 0.239 118 N C 0.876 176.382 175.510 -0.006 0.000 1.053 118 N CA 0.270 53.305 53.050 -0.025 0.000 0.937 118 N CB 1.284 39.766 38.487 -0.007 0.000 1.163 118 N HN 0.151 nan 8.380 nan 0.000 0.509 119 T N -0.562 113.987 114.554 -0.009 0.000 2.881 119 T HA -0.156 4.188 4.350 -0.010 0.000 0.270 119 T C 1.544 176.259 174.700 0.025 0.000 1.068 119 T CA 1.456 63.562 62.100 0.011 0.000 1.131 119 T CB -0.228 68.643 68.868 0.005 0.000 0.871 119 T HN 0.413 nan 8.240 nan 0.000 0.479 120 S N 0.555 116.267 115.700 0.019 0.000 2.593 120 S HA 0.576 5.040 4.470 -0.010 0.000 0.217 120 S C 1.655 176.269 174.600 0.024 0.000 0.966 120 S CA -0.056 58.157 58.200 0.022 0.000 0.914 120 S CB -0.093 63.118 63.200 0.018 0.000 0.776 120 S HN 0.682 nan 8.310 nan 0.000 0.523 121 A N 1.094 123.930 122.820 0.026 0.000 2.470 121 A HA 0.436 4.751 4.320 -0.010 0.000 0.251 121 A C 0.346 177.949 177.584 0.032 0.000 1.245 121 A CA -0.555 51.497 52.037 0.025 0.000 0.932 121 A CB 0.158 19.170 19.000 0.021 0.000 1.037 121 A HN 0.431 nan 8.150 nan 0.000 0.522 122 N N -0.280 118.446 118.700 0.043 0.000 2.455 122 N HA 0.420 5.154 4.740 -0.010 0.000 0.278 122 N C -1.313 174.213 175.510 0.026 0.000 1.291 122 N CA -0.352 52.721 53.050 0.038 0.000 0.780 122 N CB 1.339 39.891 38.487 0.109 0.000 1.520 122 N HN 0.204 nan 8.380 nan 0.000 0.486 123 Q N 1.111 120.908 119.800 -0.005 0.000 2.891 123 Q HA 0.491 4.825 4.340 -0.010 0.000 0.242 123 Q C -1.653 174.331 176.000 -0.026 0.000 0.959 123 Q CA -0.361 55.445 55.803 0.005 0.000 0.707 123 Q CB 1.979 30.727 28.738 0.018 0.000 1.283 123 Q HN 0.327 nan 8.270 nan 0.000 0.480 124 V N 2.966 122.868 119.914 -0.021 0.000 2.950 124 V HA 0.534 4.648 4.120 -0.010 0.000 0.295 124 V C -1.933 174.159 176.094 -0.003 0.000 1.297 124 V CA -0.455 61.815 62.300 -0.050 0.000 0.962 124 V CB 2.039 33.740 31.823 -0.202 0.000 1.081 124 V HN 0.595 nan 8.190 nan 0.000 0.432 125 I N 5.811 126.378 120.570 -0.006 0.000 2.465 125 I HA 0.903 5.067 4.170 -0.010 0.000 0.291 125 I C 0.081 176.205 176.117 0.013 0.000 1.014 125 I CA -0.438 60.877 61.300 0.024 0.000 1.093 125 I CB 1.879 39.900 38.000 0.035 0.000 1.267 125 I HN 0.892 nan 8.210 nan 0.000 0.431 126 A N 5.413 128.266 122.820 0.054 0.000 2.556 126 A HA 0.828 5.142 4.320 -0.010 0.000 0.294 126 A C -1.446 176.203 177.584 0.109 0.000 1.091 126 A CA -0.521 51.552 52.037 0.059 0.000 0.704 126 A CB 2.052 21.072 19.000 0.033 0.000 1.300 126 A HN 0.355 nan 8.150 nan 0.000 0.406 127 V N 2.438 122.456 119.914 0.173 0.000 2.326 127 V HA 0.381 4.496 4.120 -0.010 0.000 0.281 127 V C -0.228 175.881 176.094 0.026 0.000 1.015 127 V CA -0.356 62.020 62.300 0.127 0.000 0.823 127 V CB 0.944 32.960 31.823 0.322 0.000 1.009 127 V HN 0.988 nan 8.190 nan 0.000 0.436 128 E N 4.052 124.167 120.200 -0.143 0.000 2.214 128 E HA 0.671 5.015 4.350 -0.010 0.000 0.274 128 E C -1.505 174.792 176.600 -0.504 0.000 0.977 128 E CA -0.725 55.589 56.400 -0.144 0.000 0.827 128 E CB 1.656 31.340 29.700 -0.027 0.000 1.130 128 E HN 0.405 nan 8.360 nan 0.000 0.394 129 F N 1.553 121.430 119.950 -0.121 0.000 2.443 129 F HA 0.217 4.738 4.527 -0.010 0.000 0.369 129 F C -0.285 175.519 175.800 0.006 0.000 1.090 129 F CA -0.947 56.884 58.000 -0.282 0.000 1.129 129 F CB 1.114 39.869 39.000 -0.408 0.000 1.367 129 F HN 0.441 nan 8.300 nan 0.000 0.465 130 D N 1.631 122.047 120.400 0.028 0.000 2.313 130 D HA 0.142 4.776 4.640 -0.010 0.000 0.239 130 D C 1.043 177.496 176.300 0.256 0.000 1.142 130 D CA 0.144 54.176 54.000 0.053 0.000 0.847 130 D CB 1.485 42.080 40.800 -0.343 0.000 1.082 130 D HN 0.570 nan 8.370 nan 0.000 0.480 131 T N 0.754 115.553 114.554 0.408 0.000 3.040 131 T HA 0.184 4.528 4.350 -0.010 0.000 0.250 131 T C 0.423 175.404 174.700 0.468 0.000 1.058 131 T CA -0.318 62.045 62.100 0.438 0.000 0.988 131 T CB 0.005 69.100 68.868 0.379 0.000 0.993 131 T HN 0.188 nan 8.240 nan 0.000 0.519 132 F N 3.086 123.191 119.950 0.259 0.000 2.493 132 F HA 0.525 5.046 4.527 -0.010 0.000 0.329 132 F C -0.758 175.137 175.800 0.158 0.000 1.126 132 F CA -2.088 55.964 58.000 0.085 0.000 0.937 132 F CB 1.641 40.659 39.000 0.030 0.000 1.146 132 F HN 0.198 nan 8.300 nan 0.000 0.442 133 Y N 3.144 123.177 120.300 -0.445 0.000 2.738 133 Y HA 0.659 5.203 4.550 -0.010 0.000 0.249 133 Y C 0.184 175.815 175.900 -0.448 0.000 1.153 133 Y CA -1.155 56.762 58.100 -0.306 0.000 1.165 133 Y CB -0.978 37.388 38.460 -0.158 0.000 1.235 133 Y HN 0.555 nan 8.280 nan 0.000 0.559 134 A N 1.873 124.170 122.820 -0.872 0.000 2.553 134 A HA 0.021 4.335 4.320 -0.010 0.000 0.258 134 A C 1.111 178.527 177.584 -0.280 0.000 1.069 134 A CA -0.037 51.684 52.037 -0.525 0.000 0.767 134 A CB 0.369 19.156 19.000 -0.355 0.000 0.997 134 A HN 0.533 nan 8.150 nan 0.000 0.512 135 Q N 1.629 121.302 119.800 -0.211 0.000 2.561 135 Q HA -0.151 4.183 4.340 -0.010 0.000 0.217 135 Q C 1.028 176.927 176.000 -0.168 0.000 0.980 135 Q CA 1.521 57.211 55.803 -0.187 0.000 0.927 135 Q CB -0.038 28.624 28.738 -0.127 0.000 0.980 135 Q HN 1.002 nan 8.270 nan 0.000 0.525 136 D N -1.247 119.071 120.400 -0.136 0.000 2.262 136 D HA -0.061 4.573 4.640 -0.010 0.000 0.212 136 D C 1.592 177.829 176.300 -0.106 0.000 0.964 136 D CA 1.176 55.120 54.000 -0.094 0.000 0.875 136 D CB -0.114 40.656 40.800 -0.050 0.000 0.996 136 D HN 0.164 nan 8.370 nan 0.000 0.497 137 S N -0.412 115.221 115.700 -0.112 0.000 2.497 137 S HA 0.092 4.556 4.470 -0.010 0.000 0.221 137 S C 0.992 175.380 174.600 -0.354 0.000 1.037 137 S CA -0.336 57.801 58.200 -0.105 0.000 0.920 137 S CB -0.346 62.869 63.200 0.024 0.000 0.800 137 S HN 0.137 nan 8.310 nan 0.000 0.505 138 N N 2.529 120.915 118.700 -0.524 0.000 2.908 138 N HA 0.136 4.871 4.740 -0.010 0.000 0.316 138 N C 0.574 175.384 175.510 -1.165 0.000 1.619 138 N CA 0.500 52.837 53.050 -1.189 0.000 1.045 138 N CB 0.928 39.067 38.487 -0.580 0.000 1.357 138 N HN 0.580 nan 8.380 nan 0.000 0.501 139 T N -2.055 111.965 114.554 -0.889 0.000 2.897 139 T HA -0.159 4.185 4.350 -0.010 0.000 0.271 139 T C 1.556 176.053 174.700 -0.337 0.000 1.084 139 T CA 0.802 62.638 62.100 -0.441 0.000 1.123 139 T CB -0.445 68.306 68.868 -0.194 0.000 0.865 139 T HN 0.636 nan 8.240 nan 0.000 0.496 140 W N 1.233 122.507 121.300 -0.044 0.000 2.905 140 W HA 0.436 5.090 4.660 -0.009 0.000 0.251 140 W C -0.403 176.061 176.519 -0.093 0.000 1.305 140 W CA -0.874 56.429 57.345 -0.070 0.000 1.465 140 W CB -0.366 29.044 29.460 -0.084 0.000 1.122 140 W HN -0.067 nan 8.180 nan 0.000 0.659 141 D N 3.219 123.407 120.400 -0.354 0.000 2.304 141 D HA 0.152 4.786 4.640 -0.010 0.000 0.247 141 D C -1.807 174.301 176.300 -0.320 0.000 1.089 141 D CA -1.745 52.135 54.000 -0.201 0.000 0.910 141 D CB 0.861 41.602 40.800 -0.097 0.000 1.199 141 D HN -0.099 nan 8.370 nan 0.000 0.426 142 P HA 0.052 nan 4.420 nan 0.000 0.272 142 P C -0.099 176.736 177.300 -0.775 0.000 1.240 142 P CA -0.414 62.265 63.100 -0.701 0.000 0.791 142 P CB 0.707 31.804 31.700 -1.005 0.000 0.978 143 N N 0.858 119.147 118.700 -0.684 0.000 3.111 143 N HA 0.099 4.833 4.740 -0.010 0.000 0.302 143 N C -1.102 174.040 175.510 -0.614 0.000 1.317 143 N CA -0.168 52.647 53.050 -0.392 0.000 1.151 143 N CB -1.199 37.230 38.487 -0.098 0.000 1.456 143 N HN 0.306 nan 8.380 nan 0.000 0.547 144 Y N -3.499 116.248 120.300 -0.921 0.000 2.687 144 Y HA 0.448 4.992 4.550 -0.010 0.000 0.338 144 Y C -3.131 172.358 175.900 -0.685 0.000 1.189 144 Y CA -2.511 54.918 58.100 -1.118 0.000 1.097 144 Y CB -0.067 38.159 38.460 -0.390 0.000 1.342 144 Y HN -0.112 nan 8.280 nan 0.000 0.461 145 P HA 0.138 nan 4.420 nan 0.000 0.267 145 P C -0.844 176.775 177.300 0.532 0.000 1.200 145 P CA 1.029 64.297 63.100 0.280 0.000 0.772 145 P CB 0.723 32.544 31.700 0.202 0.000 0.855 146 H N 0.349 119.690 119.070 0.452 0.000 3.014 146 H HA 0.499 5.049 4.556 -0.010 0.000 0.337 146 H C -1.246 174.211 175.328 0.216 0.000 1.320 146 H CA -1.048 55.233 56.048 0.389 0.000 1.128 146 H CB 0.486 30.402 29.762 0.258 0.000 1.862 146 H HN 0.220 nan 8.280 nan 0.000 0.536 147 I N 0.987 121.599 120.570 0.070 0.000 2.377 147 I HA 0.565 4.729 4.170 -0.010 0.000 0.293 147 I C 0.428 176.489 176.117 -0.093 0.000 0.987 147 I CA -0.423 60.672 61.300 -0.341 0.000 1.185 147 I CB 1.875 39.591 38.000 -0.474 0.000 1.341 147 I HN 0.779 nan 8.210 nan 0.000 0.455 148 G N 6.246 114.958 108.800 -0.145 0.000 2.619 148 G HA2 0.737 4.691 3.960 -0.010 0.000 0.296 148 G HA3 0.737 4.691 3.960 -0.010 0.000 0.296 148 G C -1.152 173.716 174.900 -0.054 0.000 1.334 148 G CA -0.539 44.559 45.100 -0.003 0.000 0.934 148 G HN 0.447 nan 8.290 nan 0.000 0.476 149 I N 1.541 122.091 120.570 -0.033 0.000 2.330 149 I HA 0.246 4.410 4.170 -0.010 0.000 0.289 149 I C -1.036 175.035 176.117 -0.077 0.000 1.001 149 I CA -0.730 60.550 61.300 -0.034 0.000 1.193 149 I CB 1.764 39.745 38.000 -0.031 0.000 1.345 149 I HN 0.216 nan 8.210 nan 0.000 0.461 150 D N 6.775 127.162 120.400 -0.021 0.000 2.349 150 D HA 0.328 4.962 4.640 -0.010 0.000 0.232 150 D C -0.477 175.834 176.300 0.018 0.000 1.071 150 D CA -0.158 53.836 54.000 -0.011 0.000 0.832 150 D CB 2.427 43.276 40.800 0.080 0.000 1.086 150 D HN 0.039 nan 8.370 nan 0.000 0.504 151 V N 4.071 123.966 119.914 -0.032 0.000 2.284 151 V HA 0.197 4.311 4.120 -0.010 0.000 0.274 151 V C 0.305 176.424 176.094 0.042 0.000 1.023 151 V CA -0.830 61.475 62.300 0.008 0.000 0.808 151 V CB 0.395 32.203 31.823 -0.026 0.000 1.035 151 V HN 0.551 nan 8.190 nan 0.000 0.445 152 N N 1.701 120.476 118.700 0.124 0.000 2.753 152 N HA -0.180 4.554 4.740 -0.010 0.000 0.251 152 N C 0.067 175.684 175.510 0.178 0.000 1.097 152 N CA 1.584 54.739 53.050 0.175 0.000 0.786 152 N CB -0.683 37.853 38.487 0.082 0.000 1.137 152 N HN 0.780 nan 8.380 nan 0.000 0.566 153 S N -0.944 114.780 115.700 0.039 0.000 2.537 153 S HA 0.493 4.957 4.470 -0.010 0.000 0.271 153 S C 0.407 174.451 174.600 -0.927 0.000 1.148 153 S CA -0.698 57.227 58.200 -0.458 0.000 0.868 153 S CB 1.183 64.215 63.200 -0.280 0.000 1.115 153 S HN 0.034 nan 8.310 nan 0.000 0.461 154 I N 2.938 122.621 120.570 -1.477 0.000 2.830 154 I HA 0.242 4.406 4.170 -0.010 0.000 0.263 154 I C 1.169 176.806 176.117 -0.799 0.000 1.230 154 I CA 0.768 61.270 61.300 -1.329 0.000 1.480 154 I CB -0.234 36.781 38.000 -1.641 0.000 1.095 154 I HN 0.621 nan 8.210 nan 0.000 0.455 155 R N 1.054 121.218 120.500 -0.561 0.000 2.248 155 R HA 0.237 4.571 4.340 -0.010 0.000 0.337 155 R C -0.193 176.021 176.300 -0.144 0.000 1.106 155 R CA -0.140 55.840 56.100 -0.201 0.000 0.959 155 R CB 0.176 30.420 30.300 -0.092 0.000 1.075 155 R HN 0.199 nan 8.270 nan 0.000 0.480 156 S N 2.652 118.307 115.700 -0.074 0.000 2.558 156 S HA -0.077 4.387 4.470 -0.010 0.000 0.293 156 S C 1.656 176.191 174.600 -0.108 0.000 1.292 156 S CA -0.159 57.995 58.200 -0.076 0.000 1.063 156 S CB 1.197 64.396 63.200 -0.002 0.000 0.831 156 S HN 0.623 nan 8.310 nan 0.000 0.499 157 V N -0.665 119.127 119.914 -0.203 0.000 3.041 157 V HA 0.310 4.425 4.120 -0.010 0.000 0.260 157 V C 0.429 176.412 176.094 -0.186 0.000 1.105 157 V CA 0.992 63.132 62.300 -0.267 0.000 1.125 157 V CB -0.669 30.778 31.823 -0.626 0.000 0.730 157 V HN 0.619 nan 8.190 nan 0.000 0.479 158 K N 0.786 121.104 120.400 -0.136 0.000 2.561 158 K HA 0.606 4.920 4.320 -0.010 0.000 0.254 158 K C -0.602 176.014 176.600 0.026 0.000 0.942 158 K CA 0.440 56.724 56.287 -0.005 0.000 0.818 158 K CB 2.066 34.604 32.500 0.063 0.000 1.306 158 K HN 0.530 nan 8.250 nan 0.000 0.435 159 T N -1.051 113.544 114.554 0.069 0.000 2.865 159 T HA 0.804 5.148 4.350 -0.010 0.000 0.294 159 T C -1.378 173.416 174.700 0.156 0.000 1.119 159 T CA -0.879 61.290 62.100 0.114 0.000 1.007 159 T CB 1.661 70.592 68.868 0.104 0.000 1.225 159 T HN 0.391 nan 8.240 nan 0.000 0.515 160 V N 0.734 120.776 119.914 0.213 0.000 2.777 160 V HA 0.574 4.688 4.120 -0.010 0.000 0.306 160 V C -0.438 175.850 176.094 0.324 0.000 1.112 160 V CA -1.045 61.393 62.300 0.229 0.000 0.917 160 V CB 1.884 33.827 31.823 0.201 0.000 1.018 160 V HN 1.223 nan 8.190 nan 0.000 0.426 161 K N 4.549 125.103 120.400 0.258 0.000 2.485 161 K HA 0.103 4.417 4.320 -0.010 0.000 0.277 161 K C -1.164 175.675 176.600 0.398 0.000 0.990 161 K CA 0.204 56.625 56.287 0.224 0.000 0.994 161 K CB 0.470 32.868 32.500 -0.170 0.000 0.906 161 K HN 0.669 nan 8.250 nan 0.000 0.488 162 W N 3.298 124.684 121.300 0.143 0.000 3.031 162 W HA 0.358 5.012 4.660 -0.009 0.000 0.337 162 W C -1.630 174.925 176.519 0.060 0.000 1.187 162 W CA -0.795 56.525 57.345 -0.042 0.000 1.166 162 W CB 1.428 30.805 29.460 -0.138 0.000 1.437 162 W HN 0.519 nan 8.180 nan 0.000 0.551 163 D N 3.579 123.578 120.400 -0.669 0.000 2.308 163 D HA 0.211 4.845 4.640 -0.010 0.000 0.242 163 D C -0.702 174.993 176.300 -1.008 0.000 1.059 163 D CA -0.680 53.011 54.000 -0.516 0.000 0.830 163 D CB 1.929 42.712 40.800 -0.029 0.000 1.161 163 D HN 0.302 nan 8.370 nan 0.000 0.494 164 R N 2.553 122.592 120.500 -0.768 0.000 2.234 164 R HA 0.278 4.612 4.340 -0.010 0.000 0.324 164 R C -0.443 175.677 176.300 -0.300 0.000 1.054 164 R CA -0.380 55.338 56.100 -0.637 0.000 0.912 164 R CB 0.601 30.689 30.300 -0.353 0.000 1.030 164 R HN 0.309 nan 8.270 nan 0.000 0.455 165 R N 3.538 123.912 120.500 -0.209 0.000 2.320 165 R HA 0.092 4.426 4.340 -0.010 0.000 0.319 165 R C -1.129 175.112 176.300 -0.098 0.000 0.969 165 R CA -0.799 55.166 56.100 -0.224 0.000 0.857 165 R CB 1.251 31.248 30.300 -0.505 0.000 1.160 165 R HN 0.673 nan 8.270 nan 0.000 0.491 166 D N 1.219 121.576 120.400 -0.072 0.000 2.531 166 D HA 0.034 4.668 4.640 -0.010 0.000 0.239 166 D C 1.307 177.595 176.300 -0.020 0.000 1.144 166 D CA 2.201 56.184 54.000 -0.029 0.000 0.869 166 D CB 0.538 41.320 40.800 -0.030 0.000 1.160 166 D HN 0.746 nan 8.370 nan 0.000 0.484 167 G N 2.935 111.743 108.800 0.012 0.000 2.189 167 G HA2 -0.327 3.628 3.960 -0.010 0.000 0.267 167 G HA3 -0.327 3.628 3.960 -0.010 0.000 0.267 167 G C 0.205 175.118 174.900 0.022 0.000 0.975 167 G CA 0.320 45.432 45.100 0.020 0.000 0.644 167 G HN 0.595 nan 8.290 nan 0.000 0.537 168 Q N 0.751 120.561 119.800 0.016 0.000 2.271 168 Q HA 0.556 4.890 4.340 -0.010 0.000 0.258 168 Q C -0.147 175.921 176.000 0.113 0.000 0.936 168 Q CA -0.340 55.484 55.803 0.034 0.000 0.909 168 Q CB 1.519 30.216 28.738 -0.068 0.000 1.253 168 Q HN 0.252 nan 8.270 nan 0.000 0.440 169 S N 2.171 117.923 115.700 0.087 0.000 2.533 169 S HA 0.168 4.632 4.470 -0.010 0.000 0.282 169 S C -0.441 174.160 174.600 0.002 0.000 1.304 169 S CA -0.426 57.783 58.200 0.015 0.000 1.063 169 S CB 0.285 63.497 63.200 0.021 0.000 0.881 169 S HN 0.368 nan 8.310 nan 0.000 0.493 170 L N 4.505 125.532 121.223 -0.326 0.000 2.296 170 L HA 0.452 4.786 4.340 -0.010 0.000 0.286 170 L C -0.630 175.984 176.870 -0.426 0.000 1.023 170 L CA -0.297 54.241 54.840 -0.503 0.000 0.812 170 L CB 0.899 42.432 42.059 -0.877 0.000 1.223 170 L HN 0.473 nan 8.230 nan 0.000 0.421 171 N N 4.589 123.130 118.700 -0.264 0.000 2.426 171 N HA 0.438 5.172 4.740 -0.010 0.000 0.275 171 N C -1.165 174.193 175.510 -0.254 0.000 1.019 171 N CA -0.274 52.658 53.050 -0.196 0.000 0.941 171 N CB 2.111 40.543 38.487 -0.092 0.000 1.123 171 N HN 0.355 nan 8.380 nan 0.000 0.486 172 V N 2.407 122.081 119.914 -0.401 0.000 2.604 172 V HA 0.445 4.559 4.120 -0.010 0.000 0.305 172 V C -0.405 175.423 176.094 -0.443 0.000 1.043 172 V CA -0.902 61.105 62.300 -0.488 0.000 0.888 172 V CB 2.079 33.374 31.823 -0.880 0.000 0.995 172 V HN 0.426 nan 8.190 nan 0.000 0.429 173 L N 5.564 126.661 121.223 -0.210 0.000 2.372 173 L HA 0.731 5.066 4.340 -0.010 0.000 0.274 173 L C -0.801 176.052 176.870 -0.027 0.000 0.988 173 L CA -0.059 54.717 54.840 -0.107 0.000 0.833 173 L CB 1.707 43.733 42.059 -0.055 0.000 1.236 173 L HN 0.460 nan 8.230 nan 0.000 0.410 174 V N 3.807 123.735 119.914 0.022 0.000 2.417 174 V HA 0.772 4.886 4.120 -0.010 0.000 0.291 174 V C 0.020 176.192 176.094 0.128 0.000 1.024 174 V CA -0.169 62.208 62.300 0.128 0.000 0.861 174 V CB 1.853 33.805 31.823 0.215 0.000 0.985 174 V HN 0.878 nan 8.190 nan 0.000 0.436 175 T N 1.780 116.376 114.554 0.070 0.000 2.909 175 T HA 0.750 5.094 4.350 -0.010 0.000 0.299 175 T C -1.223 173.384 174.700 -0.156 0.000 1.073 175 T CA -0.582 61.479 62.100 -0.064 0.000 0.999 175 T CB 1.989 70.807 68.868 -0.084 0.000 1.098 175 T HN 0.381 nan 8.240 nan 0.000 0.477 176 F N 3.000 122.560 119.950 -0.649 0.000 2.507 176 F HA 0.579 5.099 4.527 -0.010 0.000 0.328 176 F C -0.707 174.840 175.800 -0.423 0.000 1.136 176 F CA -1.147 56.471 58.000 -0.637 0.000 0.930 176 F CB 1.682 39.969 39.000 -1.188 0.000 1.166 176 F HN 0.717 nan 8.300 nan 0.000 0.436 177 N N 8.368 126.478 118.700 -0.984 0.000 2.501 177 N HA 0.304 5.038 4.740 -0.010 0.000 0.245 177 N C -2.068 172.826 175.510 -1.026 0.000 0.974 177 N CA -2.278 50.330 53.050 -0.737 0.000 0.941 177 N CB 2.017 40.247 38.487 -0.430 0.000 1.122 177 N HN 0.362 nan 8.380 nan 0.000 0.507 178 P HA -0.101 nan 4.420 nan 0.000 0.222 178 P C 1.187 178.333 177.300 -0.257 0.000 1.147 178 P CA 0.714 63.556 63.100 -0.431 0.000 0.790 178 P CB 0.568 32.224 31.700 -0.074 0.000 0.780 179 S N 0.072 115.628 115.700 -0.239 0.000 2.368 179 S HA -0.079 4.385 4.470 -0.010 0.000 0.224 179 S C 1.842 176.349 174.600 -0.156 0.000 1.029 179 S CA 2.134 60.243 58.200 -0.151 0.000 0.988 179 S CB -0.937 62.188 63.200 -0.126 0.000 0.838 179 S HN 0.370 nan 8.310 nan 0.000 0.462 180 T N -2.169 112.256 114.554 -0.215 0.000 3.023 180 T HA 0.368 4.712 4.350 -0.010 0.000 0.253 180 T C 0.566 175.149 174.700 -0.194 0.000 1.038 180 T CA -0.233 61.761 62.100 -0.177 0.000 0.962 180 T CB 0.073 68.843 68.868 -0.164 0.000 1.018 180 T HN 0.290 nan 8.240 nan 0.000 0.521 181 R N 0.090 120.414 120.500 -0.293 0.000 3.951 181 R HA -0.112 4.222 4.340 -0.010 0.000 0.352 181 R C -1.176 175.041 176.300 -0.139 0.000 1.178 181 R CA 0.534 56.516 56.100 -0.197 0.000 0.949 181 R CB -2.970 27.308 30.300 -0.036 0.000 1.452 181 R HN 0.515 nan 8.270 nan 0.000 0.540 182 N N 0.802 119.338 118.700 -0.274 0.000 2.444 182 N HA 0.325 5.059 4.740 -0.010 0.000 0.271 182 N C -0.482 175.002 175.510 -0.043 0.000 1.069 182 N CA -0.434 52.545 53.050 -0.119 0.000 0.965 182 N CB 0.911 39.325 38.487 -0.121 0.000 1.092 182 N HN 0.060 nan 8.380 nan 0.000 0.476 183 L N 2.945 124.276 121.223 0.179 0.000 2.277 183 L HA 0.435 4.769 4.340 -0.010 0.000 0.284 183 L C -1.031 175.936 176.870 0.162 0.000 1.028 183 L CA -0.375 54.626 54.840 0.268 0.000 0.835 183 L CB 0.319 42.605 42.059 0.378 0.000 1.215 183 L HN 0.478 nan 8.230 nan 0.000 0.425 184 D N 4.375 124.832 120.400 0.094 0.000 2.192 184 D HA 0.490 5.124 4.640 -0.010 0.000 0.246 184 D C -0.825 175.532 176.300 0.095 0.000 1.042 184 D CA -0.154 53.890 54.000 0.075 0.000 0.847 184 D CB 2.651 43.464 40.800 0.021 0.000 1.186 184 D HN 0.243 nan 8.370 nan 0.000 0.461 185 V N 1.793 121.765 119.914 0.096 0.000 2.540 185 V HA 0.420 4.535 4.120 -0.010 0.000 0.302 185 V C -0.158 175.985 176.094 0.082 0.000 1.035 185 V CA -0.767 61.594 62.300 0.101 0.000 0.873 185 V CB 2.177 34.062 31.823 0.103 0.000 0.992 185 V HN 0.291 nan 8.190 nan 0.000 0.428 186 V N 3.602 123.557 119.914 0.067 0.000 2.525 186 V HA 0.853 4.967 4.120 -0.010 0.000 0.299 186 V C 0.010 176.138 176.094 0.056 0.000 1.034 186 V CA -0.433 61.904 62.300 0.063 0.000 0.863 186 V CB 1.760 33.601 31.823 0.029 0.000 0.999 186 V HN 1.022 nan 8.190 nan 0.000 0.423 187 A N 3.526 126.415 122.820 0.115 0.000 2.355 187 A HA 1.006 5.321 4.320 -0.010 0.000 0.317 187 A C -0.105 177.554 177.584 0.124 0.000 1.094 187 A CA -0.393 51.694 52.037 0.084 0.000 0.764 187 A CB 1.835 20.911 19.000 0.128 0.000 1.230 187 A HN 1.027 nan 8.150 nan 0.000 0.448 188 T N -0.841 113.709 114.554 -0.007 0.000 2.933 188 T HA 0.668 5.012 4.350 -0.010 0.000 0.305 188 T C -0.913 173.758 174.700 -0.049 0.000 1.092 188 T CA -0.444 61.669 62.100 0.022 0.000 1.008 188 T CB 0.677 69.562 68.868 0.028 0.000 1.102 188 T HN 0.438 nan 8.240 nan 0.000 0.469 189 Y N 1.060 121.451 120.300 0.152 0.000 2.432 189 Y HA 0.391 4.935 4.550 -0.010 0.000 0.322 189 Y C 2.357 178.288 175.900 0.052 0.000 1.246 189 Y CA -0.298 57.861 58.100 0.098 0.000 1.268 189 Y CB 1.651 40.188 38.460 0.127 0.000 1.276 189 Y HN 0.936 nan 8.280 nan 0.000 0.499 190 S N -0.680 115.152 115.700 0.220 0.000 2.420 190 S HA -0.245 4.219 4.470 -0.010 0.000 0.237 190 S C 1.135 175.791 174.600 0.093 0.000 1.023 190 S CA 1.699 59.968 58.200 0.116 0.000 0.991 190 S CB -0.444 62.806 63.200 0.084 0.000 0.792 190 S HN 0.858 nan 8.310 nan 0.000 0.488 191 D N 0.565 121.029 120.400 0.108 0.000 2.349 191 D HA 0.211 4.845 4.640 -0.010 0.000 0.224 191 D C 1.426 177.765 176.300 0.065 0.000 1.029 191 D CA 0.715 54.755 54.000 0.067 0.000 0.879 191 D CB -0.683 40.144 40.800 0.046 0.000 0.906 191 D HN 0.662 nan 8.370 nan 0.000 0.528 192 G N -0.545 108.306 108.800 0.086 0.000 2.176 192 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.232 192 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.232 192 G C 0.383 175.311 174.900 0.048 0.000 0.986 192 G CA 0.169 45.302 45.100 0.055 0.000 0.643 192 G HN 0.438 nan 8.290 nan 0.000 0.522 193 T N 1.616 116.228 114.554 0.096 0.000 2.867 193 T HA 0.417 4.761 4.350 -0.010 0.000 0.297 193 T C 0.474 175.150 174.700 -0.040 0.000 0.989 193 T CA 0.479 62.600 62.100 0.035 0.000 1.159 193 T CB 1.212 70.187 68.868 0.179 0.000 0.928 193 T HN 0.541 nan 8.240 nan 0.000 0.538 194 R N 2.255 122.620 120.500 -0.225 0.000 2.637 194 R HA 0.520 4.854 4.340 -0.010 0.000 0.291 194 R C -1.623 174.435 176.300 -0.404 0.000 0.963 194 R CA -0.729 55.261 56.100 -0.183 0.000 0.901 194 R CB 1.081 31.337 30.300 -0.074 0.000 1.160 194 R HN 0.609 nan 8.270 nan 0.000 0.457 195 Y N 0.993 121.348 120.300 0.093 0.000 2.442 195 Y HA 0.379 4.923 4.550 -0.010 0.000 0.344 195 Y C -0.553 175.390 175.900 0.070 0.000 0.976 195 Y CA -0.821 57.346 58.100 0.113 0.000 1.040 195 Y CB 2.482 41.050 38.460 0.180 0.000 1.228 195 Y HN 0.468 nan 8.280 nan 0.000 0.451 196 E N 1.834 122.153 120.200 0.199 0.000 2.292 196 E HA 0.720 5.064 4.350 -0.010 0.000 0.272 196 E C -1.709 174.962 176.600 0.119 0.000 0.881 196 E CA -1.068 55.408 56.400 0.127 0.000 0.754 196 E CB 3.485 33.232 29.700 0.078 0.000 1.201 196 E HN 0.337 nan 8.360 nan 0.000 0.425 197 V N 1.557 121.531 119.914 0.100 0.000 2.969 197 V HA 0.690 4.804 4.120 -0.010 0.000 0.304 197 V C -1.622 174.534 176.094 0.104 0.000 1.192 197 V CA -0.241 62.118 62.300 0.099 0.000 0.962 197 V CB 2.172 34.048 31.823 0.089 0.000 1.045 197 V HN 0.877 nan 8.190 nan 0.000 0.428 198 S N 5.132 120.905 115.700 0.122 0.000 2.607 198 S HA 0.887 5.351 4.470 -0.010 0.000 0.273 198 S C -1.408 173.328 174.600 0.226 0.000 1.148 198 S CA -0.698 57.588 58.200 0.144 0.000 0.833 198 S CB 2.092 65.344 63.200 0.087 0.000 1.130 198 S HN 1.653 nan 8.310 nan 0.000 0.470 199 Y N 0.065 120.403 120.300 0.063 0.000 2.521 199 Y HA 0.467 5.011 4.550 -0.010 0.000 0.328 199 Y C -1.238 174.708 175.900 0.076 0.000 1.151 199 Y CA -0.452 57.686 58.100 0.063 0.000 1.054 199 Y CB 1.504 40.006 38.460 0.069 0.000 1.338 199 Y HN 0.989 nan 8.280 nan 0.000 0.453 200 E N 4.878 124.761 120.200 -0.529 0.000 2.152 200 E HA 0.523 4.867 4.350 -0.010 0.000 0.285 200 E C -1.845 174.567 176.600 -0.314 0.000 1.043 200 E CA -0.407 55.796 56.400 -0.328 0.000 0.839 200 E CB 1.195 30.710 29.700 -0.308 0.000 1.069 200 E HN 0.521 nan 8.360 nan 0.000 0.399 201 V N 4.290 124.251 119.914 0.078 0.000 2.808 201 V HA 0.202 4.316 4.120 -0.010 0.000 0.308 201 V C -1.554 174.658 176.094 0.196 0.000 1.099 201 V CA -0.833 61.577 62.300 0.182 0.000 0.920 201 V CB 2.225 34.249 31.823 0.335 0.000 1.014 201 V HN 0.801 nan 8.190 nan 0.000 0.425 202 D N 4.430 124.884 120.400 0.089 0.000 2.468 202 D HA 0.253 4.887 4.640 -0.010 0.000 0.218 202 D C 1.244 177.507 176.300 -0.063 0.000 1.155 202 D CA 0.303 54.324 54.000 0.035 0.000 0.924 202 D CB 1.391 42.173 40.800 -0.029 0.000 1.029 202 D HN 0.568 nan 8.370 nan 0.000 0.515 203 V N 2.618 122.463 119.914 -0.115 0.000 2.546 203 V HA -0.290 3.824 4.120 -0.010 0.000 0.254 203 V C 2.063 177.961 176.094 -0.328 0.000 1.076 203 V CA 1.331 63.498 62.300 -0.221 0.000 1.087 203 V CB -0.711 30.906 31.823 -0.344 0.000 0.674 203 V HN 0.432 nan 8.190 nan 0.000 0.470 204 R N 1.915 122.064 120.500 -0.584 0.000 2.127 204 R HA -0.095 4.239 4.340 -0.010 0.000 0.238 204 R C 2.467 178.388 176.300 -0.633 0.000 1.134 204 R CA 1.773 57.148 56.100 -1.207 0.000 0.975 204 R CB -0.597 28.965 30.300 -1.230 0.000 0.865 204 R HN 0.814 nan 8.270 nan 0.000 0.447 205 S N -0.783 114.731 115.700 -0.309 0.000 2.593 205 S HA 0.083 4.547 4.470 -0.010 0.000 0.217 205 S C 1.546 176.121 174.600 -0.041 0.000 0.966 205 S CA -0.005 58.114 58.200 -0.134 0.000 0.914 205 S CB 0.607 63.755 63.200 -0.088 0.000 0.776 205 S HN 0.024 nan 8.310 nan 0.000 0.523 206 V N 0.263 120.155 119.914 -0.036 0.000 3.219 206 V HA 0.439 4.553 4.120 -0.010 0.000 0.240 206 V C 0.384 176.518 176.094 0.067 0.000 1.222 206 V CA 0.335 62.647 62.300 0.020 0.000 1.181 206 V CB 0.011 31.842 31.823 0.014 0.000 0.941 206 V HN 0.391 nan 8.190 nan 0.000 0.471 207 L N 1.577 122.868 121.223 0.114 0.000 2.323 207 L HA 0.535 4.869 4.340 -0.010 0.000 0.265 207 L C -2.535 174.597 176.870 0.437 0.000 1.012 207 L CA -1.948 53.014 54.840 0.203 0.000 0.820 207 L CB 2.435 44.588 42.059 0.156 0.000 1.334 207 L HN -0.009 nan 8.230 nan 0.000 0.427 208 P HA 0.089 nan 4.420 nan 0.000 0.273 208 P C -0.197 177.147 177.300 0.075 0.000 1.250 208 P CA -0.241 63.005 63.100 0.242 0.000 0.793 208 P CB 0.889 32.662 31.700 0.120 0.000 1.011 209 E N -0.200 119.704 120.200 -0.492 0.000 2.118 209 E HA -0.152 4.192 4.350 -0.010 0.000 0.195 209 E C -0.076 176.277 176.600 -0.411 0.000 0.992 209 E CA 1.486 57.285 56.400 -1.002 0.000 0.804 209 E CB -0.125 29.013 29.700 -0.936 0.000 0.741 209 E HN 0.483 nan 8.360 nan 0.000 0.458 210 W N 0.624 121.838 121.300 -0.144 0.000 2.573 210 W HA 0.397 5.053 4.660 -0.006 0.000 0.326 210 W C -0.197 176.296 176.519 -0.043 0.000 1.049 210 W CA -0.748 56.556 57.345 -0.068 0.000 1.220 210 W CB 1.291 30.671 29.460 -0.134 0.000 1.373 210 W HN -0.232 nan 8.180 nan 0.000 0.507 211 V N 0.186 120.212 119.914 0.186 0.000 3.165 211 V HA 0.703 4.818 4.120 -0.010 0.000 0.309 211 V C -0.773 175.336 176.094 0.025 0.000 1.267 211 V CA -1.814 60.528 62.300 0.069 0.000 1.067 211 V CB 2.238 34.065 31.823 0.006 0.000 1.082 211 V HN 0.561 nan 8.190 nan 0.000 0.451 212 R N 0.176 120.629 120.500 -0.077 0.000 2.740 212 R HA 0.849 5.183 4.340 -0.010 0.000 0.282 212 R C -1.182 174.932 176.300 -0.310 0.000 0.969 212 R CA -0.560 55.462 56.100 -0.130 0.000 0.918 212 R CB 2.294 32.521 30.300 -0.123 0.000 1.175 212 R HN 1.030 nan 8.270 nan 0.000 0.464 213 V N -1.247 118.482 119.914 -0.310 0.000 2.715 213 V HA 1.017 5.131 4.120 -0.010 0.000 0.310 213 V C 0.032 175.869 176.094 -0.428 0.000 1.054 213 V CA -0.316 61.684 62.300 -0.499 0.000 0.928 213 V CB 1.638 33.242 31.823 -0.364 0.000 1.007 213 V HN 0.961 nan 8.190 nan 0.000 0.437 214 G N 1.883 110.110 108.800 -0.955 0.000 2.435 214 G HA2 0.656 4.610 3.960 -0.010 0.000 0.296 214 G HA3 0.656 4.610 3.960 -0.010 0.000 0.296 214 G C -2.027 172.228 174.900 -1.075 0.000 1.240 214 G CA -0.623 43.996 45.100 -0.802 0.000 0.872 214 G HN 0.733 nan 8.290 nan 0.000 0.480 215 F N -0.296 119.480 119.950 -0.290 0.000 2.613 215 F HA 0.850 5.371 4.527 -0.011 0.000 0.314 215 F C 0.352 176.202 175.800 0.083 0.000 1.075 215 F CA -0.771 57.172 58.000 -0.095 0.000 0.945 215 F CB 2.588 41.362 39.000 -0.377 0.000 1.310 215 F HN 0.553 nan 8.300 nan 0.000 0.467 216 S N 0.711 116.478 115.700 0.111 0.000 2.546 216 S HA 0.945 5.409 4.470 -0.010 0.000 0.274 216 S C -1.512 172.996 174.600 -0.153 0.000 1.121 216 S CA -0.238 57.889 58.200 -0.122 0.000 0.887 216 S CB 1.574 64.506 63.200 -0.446 0.000 1.094 216 S HN 1.139 nan 8.310 nan 0.000 0.474 217 A N 1.598 124.287 122.820 -0.218 0.000 2.606 217 A HA 1.003 5.317 4.320 -0.010 0.000 0.293 217 A C -1.003 176.359 177.584 -0.369 0.000 1.082 217 A CA -0.180 51.629 52.037 -0.380 0.000 0.685 217 A CB 1.208 19.886 19.000 -0.538 0.000 1.284 217 A HN 1.834 nan 8.150 nan 0.000 0.408 218 A N -0.021 122.537 122.820 -0.438 0.000 2.604 218 A HA 0.835 5.149 4.320 -0.010 0.000 0.295 218 A C -0.803 176.734 177.584 -0.078 0.000 1.067 218 A CA -0.207 51.708 52.037 -0.204 0.000 0.683 218 A CB 1.261 20.200 19.000 -0.102 0.000 1.281 218 A HN 1.509 nan 8.150 nan 0.000 0.407 219 S N 0.106 115.816 115.700 0.017 0.000 2.672 219 S HA 0.641 5.105 4.470 -0.010 0.000 0.291 219 S C 0.650 175.274 174.600 0.040 0.000 1.145 219 S CA -0.031 58.227 58.200 0.097 0.000 1.013 219 S CB 1.592 64.914 63.200 0.204 0.000 1.017 219 S HN 1.412 nan 8.310 nan 0.000 0.487 220 G N 1.542 110.339 108.800 -0.005 0.000 3.311 220 G HA2 0.172 4.126 3.960 -0.010 0.000 0.169 220 G HA3 0.172 4.126 3.960 -0.010 0.000 0.169 220 G C 0.654 175.547 174.900 -0.011 0.000 1.852 220 G CA -0.101 44.984 45.100 -0.025 0.000 1.010 220 G HN 0.674 nan 8.290 nan 0.000 0.530 221 E N -0.088 120.079 120.200 -0.054 0.000 2.208 221 E HA -0.004 4.340 4.350 -0.010 0.000 0.193 221 E C 0.683 177.315 176.600 0.054 0.000 0.988 221 E CA 0.467 56.863 56.400 -0.006 0.000 0.828 221 E CB 0.146 29.825 29.700 -0.035 0.000 0.763 221 E HN 0.180 nan 8.360 nan 0.000 0.478 222 Q N 0.013 119.742 119.800 -0.118 0.000 2.214 222 Q HA 0.316 4.650 4.340 -0.010 0.000 0.251 222 Q C -0.713 175.271 176.000 -0.028 0.000 0.936 222 Q CA -0.356 55.328 55.803 -0.199 0.000 0.894 222 Q CB 1.316 29.764 28.738 -0.484 0.000 1.252 222 Q HN 0.083 nan 8.270 nan 0.000 0.448 223 Y N -1.982 118.283 120.300 -0.059 0.000 2.655 223 Y HA 0.669 5.213 4.550 -0.010 0.000 0.336 223 Y C -0.737 175.168 175.900 0.009 0.000 1.154 223 Y CA -1.198 56.903 58.100 0.002 0.000 1.055 223 Y CB 1.302 39.766 38.460 0.007 0.000 1.295 223 Y HN 0.589 nan 8.280 nan 0.000 0.465 224 Q N -0.880 119.022 119.800 0.170 0.000 2.848 224 Q HA 0.460 4.794 4.340 -0.010 0.000 0.288 224 Q C -1.683 174.305 176.000 -0.021 0.000 0.907 224 Q CA -0.957 54.855 55.803 0.015 0.000 0.792 224 Q CB 1.646 30.311 28.738 -0.121 0.000 1.534 224 Q HN 0.909 nan 8.270 nan 0.000 0.419 225 T N -0.951 113.581 114.554 -0.037 0.000 2.910 225 T HA 0.495 4.839 4.350 -0.010 0.000 0.293 225 T C -0.634 173.985 174.700 -0.135 0.000 1.015 225 T CA -0.287 61.821 62.100 0.015 0.000 1.094 225 T CB 0.370 69.268 68.868 0.050 0.000 0.968 225 T HN 0.602 nan 8.240 nan 0.000 0.521 226 H N 0.609 119.724 119.070 0.074 0.000 2.645 226 H HA 0.394 4.944 4.556 -0.010 0.000 0.257 226 H C -0.344 174.999 175.328 0.026 0.000 1.269 226 H CA -0.549 55.536 56.048 0.063 0.000 1.409 226 H CB 0.457 30.222 29.762 0.004 0.000 1.434 226 H HN 0.647 nan 8.280 nan 0.000 0.505 227 T N 3.556 118.199 114.554 0.149 0.000 2.738 227 T HA 0.163 4.507 4.350 -0.010 0.000 0.298 227 T C 0.069 174.824 174.700 0.091 0.000 0.962 227 T CA -0.620 61.537 62.100 0.094 0.000 0.972 227 T CB 0.513 69.441 68.868 0.100 0.000 0.928 227 T HN 0.216 nan 8.240 nan 0.000 0.474 228 L N 4.146 125.336 121.223 -0.056 0.000 2.278 228 L HA 0.348 4.682 4.340 -0.010 0.000 0.287 228 L C 0.962 177.872 176.870 0.067 0.000 1.072 228 L CA 0.294 55.058 54.840 -0.127 0.000 0.819 228 L CB 0.358 42.094 42.059 -0.539 0.000 1.176 228 L HN 0.619 nan 8.230 nan 0.000 0.435 229 E N 1.865 122.196 120.200 0.217 0.000 2.216 229 E HA 0.118 4.462 4.350 -0.010 0.000 0.192 229 E C -0.097 176.750 176.600 0.412 0.000 0.973 229 E CA 0.650 57.230 56.400 0.300 0.000 0.851 229 E CB 0.317 30.138 29.700 0.201 0.000 0.804 229 E HN 0.738 nan 8.360 nan 0.000 0.477 230 S N -0.891 115.073 115.700 0.441 0.000 2.588 230 S HA 0.546 5.010 4.470 -0.010 0.000 0.269 230 S C -2.094 172.866 174.600 0.600 0.000 1.157 230 S CA -1.079 57.360 58.200 0.399 0.000 0.824 230 S CB 1.712 65.059 63.200 0.245 0.000 1.126 230 S HN 0.214 nan 8.310 nan 0.000 0.464 231 W N 1.851 123.351 121.300 0.333 0.000 4.020 231 W HA 0.620 5.275 4.660 -0.008 0.000 0.293 231 W C -1.657 175.126 176.519 0.439 0.000 1.236 231 W CA -0.104 57.525 57.345 0.473 0.000 1.265 231 W CB 1.222 31.048 29.460 0.610 0.000 1.248 231 W HN 1.322 nan 8.180 nan 0.000 0.501 232 S N 4.904 120.769 115.700 0.275 0.000 2.536 232 S HA 0.885 5.349 4.470 -0.010 0.000 0.287 232 S C -1.619 172.824 174.600 -0.261 0.000 1.101 232 S CA -0.610 57.522 58.200 -0.113 0.000 0.950 232 S CB 2.529 65.711 63.200 -0.031 0.000 1.056 232 S HN 0.714 nan 8.310 nan 0.000 0.481 233 F N 0.878 120.296 119.950 -0.887 0.000 2.601 233 F HA 0.749 5.269 4.527 -0.011 0.000 0.309 233 F C -1.203 174.204 175.800 -0.654 0.000 1.089 233 F CA 0.014 57.541 58.000 -0.789 0.000 0.940 233 F CB 2.268 40.537 39.000 -1.219 0.000 1.273 233 F HN 0.777 nan 8.300 nan 0.000 0.450 234 T N 2.848 116.804 114.554 -0.996 0.000 3.105 234 T HA 0.580 4.924 4.350 -0.010 0.000 0.321 234 T C -1.510 172.805 174.700 -0.642 0.000 1.135 234 T CA -0.869 60.882 62.100 -0.581 0.000 1.053 234 T CB 1.527 70.203 68.868 -0.321 0.000 1.133 234 T HN 0.708 nan 8.240 nan 0.000 0.463 235 S N 1.289 116.843 115.700 -0.242 0.000 2.541 235 S HA 0.866 5.330 4.470 -0.010 0.000 0.280 235 S C -1.046 173.566 174.600 0.020 0.000 1.112 235 S CA -0.793 57.386 58.200 -0.035 0.000 0.925 235 S CB 2.095 65.406 63.200 0.186 0.000 1.067 235 S HN 0.571 nan 8.310 nan 0.000 0.479 236 T N 3.107 117.674 114.554 0.023 0.000 3.011 236 T HA 0.392 4.736 4.350 -0.010 0.000 0.303 236 T C -0.403 174.285 174.700 -0.019 0.000 0.997 236 T CA -0.606 61.492 62.100 -0.003 0.000 1.007 236 T CB 0.819 69.673 68.868 -0.024 0.000 1.017 236 T HN 0.668 nan 8.240 nan 0.000 0.443 237 L N 4.004 125.190 121.223 -0.062 0.000 2.455 237 L HA 0.444 4.778 4.340 -0.010 0.000 0.272 237 L C -0.420 176.354 176.870 -0.160 0.000 1.174 237 L CA -0.108 54.653 54.840 -0.132 0.000 0.869 237 L CB 0.267 42.191 42.059 -0.225 0.000 1.130 237 L HN 0.422 nan 8.230 nan 0.000 0.474 238 L N 3.112 124.238 121.223 -0.160 0.000 2.388 238 L HA 0.433 4.767 4.340 -0.010 0.000 0.264 238 L C -0.971 175.788 176.870 -0.185 0.000 0.998 238 L CA -0.906 53.844 54.840 -0.151 0.000 0.817 238 L CB 2.036 44.060 42.059 -0.058 0.000 1.338 238 L HN 0.286 nan 8.230 nan 0.000 0.414 239 Y N 0.491 120.787 120.300 -0.007 0.000 2.359 239 Y HA 0.308 4.853 4.550 -0.010 0.000 0.330 239 Y C 0.622 176.516 175.900 -0.011 0.000 1.143 239 Y CA 0.080 58.178 58.100 -0.003 0.000 1.318 239 Y CB 1.276 39.734 38.460 -0.003 0.000 1.234 239 Y HN 0.404 nan 8.280 nan 0.000 0.522 240 T N 2.504 117.146 114.554 0.145 0.000 2.885 240 T HA 0.721 5.065 4.350 -0.010 0.000 0.285 240 T C -0.013 174.722 174.700 0.058 0.000 1.019 240 T CA -0.800 61.339 62.100 0.065 0.000 1.010 240 T CB 1.409 70.292 68.868 0.024 0.000 1.022 240 T HN 0.777 nan 8.240 nan 0.000 0.466 241 A N 0.000 122.834 122.820 0.024 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 241 A CA 0.000 52.044 52.037 0.011 0.000 0.836 241 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486